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dc.contributor.authorKaracaoglu, Ayseguel Ozlem
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2021-11-29T06:27:43Z
dc.date.available2021-11-29T06:27:43Z
dc.date.issued2021en_US
dc.identifier.isbn0254-0584
dc.identifier.isbn1879-3312
dc.identifier.urihttps //doi.org/10.1016/j.matchemphys.2020.123928
dc.identifier.urihttps://hdl.handle.net/20.500.12573/1057
dc.descriptionThis work was supported by the Scientific and Technological Research Council of Turkey (TUB.ITAK) under grant number 117M372. AOK acknowledges partial financial support from YOK 100/2000 and TUBITAK BIDEB 2211-C programs. The simulations were run on the TUB.ITAK High Performance and Grid Computing Center (TRUBA resources).en_US
dc.description.abstractUsing first principles simulations, we generate an amorphous silicon tetraboride (SiB4) network from the melt and compare it structurally, mechanically and electrically with the crystal. Surprisingly the amorphous form is found to be energetically more favourable than the crystal. In both phases, the average coordination number of B atoms is comparable but that of Si atom is considerably different. Si atoms have a trend to structure in higher coordinated motifs in the amorphous configuration compared to the crystal. A close examination reveals that pentagonal pyramid-like arrangements are the leading units for B atoms in the noncrystalline state as in the crystal and some of which involve B12 and B11Si type molecules. Both phases exhibit a semiconducting character but have a significantly different band gap value (0.16 eV vs 0.88 eV). The Bulk modulus and Vicker's hardness are predicted to be similar to 151 GPa and 16.1-17.4 GPa for the amorphous network and to be similar to 161 GPa and 18.1-20.2 GPa for the crystal, correspondingly.en_US
dc.description.sponsorshipTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) 117M372 YOK 100/2000 program Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLANDen_US
dc.relation.isversionof10.1016/j.matchemphys.2020.123928en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSilicon tetraborideen_US
dc.subjectAmorphousen_US
dc.subjectab initioen_US
dc.subjectB12 moleculeen_US
dc.subjectCrystalen_US
dc.titleA first principles study of amorphous and crystalline silicon tetraborideen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.authorID0000-0001-5636-3183en_US
dc.contributor.institutionauthorKaracaoglu, Ayseguel Ozlem
dc.contributor.institutionauthorDurandurdu, Murat
dc.identifier.volumeVolume 258en_US
dc.relation.journalMATERIALS CHEMISTRY AND PHYSICSen_US
dc.relation.tubitak117M372
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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